2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide

C25H24N4O3 — CID 77068377

IUPAC2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1/N=C1/CCCCN1Cc1ccccc1
InChIInChI=1S/C25H24N4O3/c30-25(26-20-11-5-2-6-12-20)22-17-21(29(31)32)14-15-23(22)27-24-13-7-8-16-28(24)18-19-9-3-1-4-10-19/h1-6,9-12,14-15,17H,7-8,13,16,18H2,(H,26,30)/b27-24-
InChIKeyRZOBYTFEFXBYMS-PNHLSOANSA-N
MW428.49 g/mol
LogP5.56
Rot. Bonds6

About 2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide

2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide (PubChem CID 77068377) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide
PubChem CID77068377
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1/N=C1/CCCCN1Cc1ccccc1
InChIInChI=1S/C25H24N4O3/c30-25(26-20-11-5-2-6-12-20)22-17-21(29(31)32)14-15-23(22)27-24-13-7-8-16-28(24)18-19-9-3-1-4-10-19/h1-6,9-12,14-15,17H,7-8,13,16,18H2,(H,26,30)/b27-24-
InChIKeyRZOBYTFEFXBYMS-PNHLSOANSA-N
XLogP5.56
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide?
The IUPAC name of 2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide (CID 77068377) is 2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide.
What is the SMILES notation for 2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide?
The canonical SMILES for 2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide is O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1/N=C1/CCCCN1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide?
The InChIKey is RZOBYTFEFXBYMS-PNHLSOANSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-25(26-20-11-5-2-6-12-20)22-17-21(29(31)32)14-15-23(22)27-24-13-7-8-16-28(24)18-19-9-3-1-4-10-19/h1-6,9-12,14-15,17H,7-8,13,16,18H2,(H,26,30)/b27-24-.
What are the key properties of 2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide?
2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide has a molecular weight of 428.49 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-2-ylidene)amino]-5-nitro-N-phenylbenzamide is sourced from PubChem (CID 77068377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).